3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine

C16H10F5N3S — CID 2315274

IUPAC3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5N3S/c1-7-14(16(22)24(23-7)8-5-3-2-4-6-8)25-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,22H2,1H3
InChIKeyNAGOLKHRRKXPFX-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.61
Rot. Bonds3

About 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine

3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine (PubChem CID 2315274) has the molecular formula C16H10F5N3S and a molecular weight of 371.33 g/mol. Its IUPAC name is 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine
PubChem CID2315274
Molecular FormulaC16H10F5N3S
Molecular Weight371.33 g/mol
Exact Mass371.05
IUPAC Name3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5N3S/c1-7-14(16(22)24(23-7)8-5-3-2-4-6-8)25-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,22H2,1H3
InChIKeyNAGOLKHRRKXPFX-UHFFFAOYSA-N
XLogP4.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The IUPAC name of 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine (CID 2315274) is 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The InChIKey is NAGOLKHRRKXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3S/c1-7-14(16(22)24(23-7)8-5-3-2-4-6-8)25-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,22H2,1H3.
What are the key properties of 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine?
3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine has a molecular weight of 371.33 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 2315274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).